Task 38613112
| Name | TYK2_A08_A03_r0_4-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND9760_3 |
| Workunit | 31557941 |
| Created | 16 Apr 2026, 16:04:45 UTC |
| Sent | 16 Apr 2026, 16:04:51 UTC |
| Report deadline | 21 Apr 2026, 16:04:51 UTC |
| Received | 16 Apr 2026, 17:50:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535175 |
| Run time | 1 hours 41 min 59 sec |
| CPU time | 1 hours 32 min 53 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,344.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 596.73 MB |
| Peak swap size | 6.72 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
10:08:00 (11864): wrapper (7.9.26016): starting
10:08:00 (11864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A03_0.pdb
QB_A08_A03_0.xml
QB_A08_A03.inpcrd
QB_A08_A03_input.yaml
QB_A08_A03.pdb
QB_A08_A03.prmtop
QB_A08_A03_sys.xml
run.bat
run.sh
10:08:02 (11864): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:08:02 (11864): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\2\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\2\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
11:48:03 (11864): C:/Windows/system32/cmd.exe exited; CPU time 5573.843750
11:48:03 (11864): app exit status: 0x16
11:48:03 (11864): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 11313267 bytes.
Dumping objects ->
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{3835386} normal block at 0x0000019FF78BD2C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835375} normal block at 0x0000019FF78BD6B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835364} normal block at 0x0000019FF78BD3A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835353} normal block at 0x0000019FF78BDCD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835322} normal block at 0x0000019FF78EB500, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835309} normal block at 0x0000019FF5C572A0, 8 bytes long.
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Data: <0! ÷Ÿ > 30 21 99 F7 9F 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000019FF5C61130, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{284} normal block at 0x0000019FF5C62580, 16 bytes long.
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{282} normal block at 0x0000019FF5C628F0, 16 bytes long.
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{281} normal block at 0x0000019FF5C5C2A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000019FF5C63020, 16 bytes long.
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{279} normal block at 0x0000019FF5C5D9A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000019FF5C62530, 16 bytes long.
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{276} normal block at 0x0000019FF5C62FD0, 16 bytes long.
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{275} normal block at 0x0000019FF5C624E0, 16 bytes long.
Data: < ÆõŸ > 90 1F C6 F5 9F 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019FF5C628A0, 16 bytes long.
Data: <h ÆõŸ > 68 1F C6 F5 9F 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019FF5C62850, 16 bytes long.
Data: <@ ÆõŸ > 40 1F C6 F5 9F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019FF5C62E40, 16 bytes long.
Data: < ÆõŸ > 18 1F C6 F5 9F 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019FF5C5D700, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000019FF5C62A80, 16 bytes long.
Data: <ð ÆõŸ > F0 1E C6 F5 9F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019FF5C61EF0, 320 bytes long.
Data: < *ÆõŸ ×ÅõŸ > 80 2A C6 F5 9F 01 00 00 00 D7 C5 F5 9F 01 00 00
{268} normal block at 0x0000019FF5C62670, 16 bytes long.
Data: < CÆõŸ > 80 43 C6 F5 9F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019FF5C62F80, 16 bytes long.
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{266} normal block at 0x0000019FF5C5D940, 32 bytes long.
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{265} normal block at 0x0000019FF5C62710, 16 bytes long.
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{264} normal block at 0x0000019FF5C5D4C0, 32 bytes long.
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{263} normal block at 0x0000019FF5C62F30, 16 bytes long.
Data: <xBÆõŸ > 78 42 C6 F5 9F 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019FF5C62C60, 16 bytes long.
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{261} normal block at 0x0000019FF5C623F0, 16 bytes long.
Data: <(BÆõŸ > 28 42 C6 F5 9F 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019FF5C62260, 16 bytes long.
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{259} normal block at 0x0000019FF5C62DF0, 16 bytes long.
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{258} normal block at 0x0000019FF5C62C10, 16 bytes long.
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{256} normal block at 0x0000019FF5C62BC0, 16 bytes long.
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{255} normal block at 0x0000019FF5C5C3F0, 40 bytes long.
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{254} normal block at 0x0000019FF5C63070, 16 bytes long.
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{253} normal block at 0x0000019FF5C62D50, 16 bytes long.
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{252} normal block at 0x0000019FF5C5E3C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000019FF5C62A30, 16 bytes long.
Data: <@AÆõŸ > 40 41 C6 F5 9F 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000019FF5C64140, 992 bytes long.
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{86} normal block at 0x0000019FF5C5E1E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000019FF5C577A0, 16 bytes long.
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{84} normal block at 0x0000019FF5C5C000, 40 bytes long.
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{63} normal block at 0x0000019FF5C57A20, 16 bytes long.
Data: < ꌧ÷ > 80 EA 8C A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019FF5C57520, 16 bytes long.
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{61} normal block at 0x0000019FF5C57D90, 16 bytes long.
Data: <øW‰§÷ > F8 57 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019FF5C57C50, 16 bytes long.
Data: <ØW‰§÷ > D8 57 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019FF5C57700, 16 bytes long.
Data: <P ‰§÷ > 50 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019FF5C57BB0, 16 bytes long.
Data: <0 ‰§÷ > 30 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000019FF5C57200, 16 bytes long.
Data: <à ‰§÷ > E0 02 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000019FF5C579D0, 16 bytes long.
Data: < ‰§÷ > 10 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000019FF5C58100, 16 bytes long.
Data: <p ‰§÷ > 70 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000019FF5C58060, 16 bytes long.
Data: < À‡§÷ > 18 C0 87 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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